N-{1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-5-methyl-1,2-oxazole-3-carboxamide

• ChemBase ID: 327623
• Molecular Formular: C16H16FN3O3
• Molecular Mass: 317.3149432
• Monoisotopic Mass: 317.11756961
• SMILES: c1(noc(c1)C)C(=O)NC1CC(=O)N(C1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1CC(CC1=O)NC(=O)c1noc(c1)C
• InChI: InChI=1S/C16H16FN3O3/c1-10-6-14(19-23-10)16(22)18-13-7-15(21)20(9-13)8-11-2-4-12(17)5-3-11/h2-6,13H,7-9H2,1H3,(H,18,22)
• InChIKey: QPWBDVSVZHXBNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-5-methyl-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-{1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-5-methyl-1,2-oxazole-3-carboxamide
• Synonyms: N-[1-(4-fluorobenzyl)-5-oxo-3-pyrrolidinyl]-5-methyl-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.528383
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1083419
• LogD (pH = 7.4): 1.1083391
• Log P: 1.1083419
• Molar Refractivity: 81.1826 cm^3
• Polarizability: 29.988691 Å^3
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.99
• LOG S: -3.31
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 4